CID 3046321

Brn 0680355

Structural Information

Molecular Formula
C9H12Cl2N4O3
SMILES
CN1C=NC(=C1C(=O)N(CCCl)CCCl)[N+](=O)[O-]
InChI
InChI=1S/C9H12Cl2N4O3/c1-13-6-12-8(15(17)18)7(13)9(16)14(4-2-10)5-3-11/h6H,2-5H2,1H3
InChIKey
IKROBQAQTVEOQA-UHFFFAOYSA-N
Compound name
N,N-bis(2-chloroethyl)-3-methyl-5-nitroimidazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.02866 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.03594 158.4
[M+Na]+ 317.01788 169.4
[M+NH4]+ 312.06248 164.3
[M+K]+ 332.99182 168.6
[M-H]- 293.02138 159.0
[M+Na-2H]- 315.00333 161.9
[M]+ 294.02811 160.2
[M]- 294.02921 160.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.